Copper(i) sulfide: a two-dimensional semiconductor with superior oxidation resistance and high carrier mobility

Yu Guo, Qisheng Wu, Yunhai Li, Ning Lu, Keke Mao, Yizhen Bai, Jijun Zhao, Jinlan Wang, Xiao C Zeng

Research output: Contribution to journalArticle

Abstract

Two-dimensional (2D) semiconductors with suitable direct band gaps, high carrier mobility, and excellent open-air stability are especially desirable for material applications. Herein, we show theoretical evidence of a new phase of a copper(i) sulfide (Cu2S) monolayer, denoted δ-Cu2S, with both novel electronic properties and superior oxidation resistance. We find that both monolayer and bilayer δ-Cu2S have much lower formation energy than the known β-Cu2S phase. Given that β-Cu2S sheets have been recently synthesized in the laboratory (Adv. Mater.2016, 28, 8271), the higher stability of δ-Cu2S than that of β-Cu2S sheets suggests a high possibility of experimental realization of δ-Cu2S. Stability analysis indicates that δ-Cu2S is dynamically and thermally stable. Notably, δ-Cu2S exhibits superior oxidation resistance, due to the high activation energy of 1.98 eV for the chemisorption of O2 on δ-Cu2S. On its electronic properties, δ-Cu2S is a semiconductor with a modest direct band gap (1.26 eV) and an ultrahigh electron mobility of up to 6880 cm2 V−1 s−1, about 27 times that (246 cm2 V−1 s−1) of the β-Cu2S bilayer. The marked difference between the electron and hole mobilities of δ-Cu2S suggests easy separation of electrons and holes for solar energy conversion. Combination of these novel properties makes δ-Cu2S a promising 2D material for future applications in electronics and optoelectronics with high thermal and chemical stability.

LanguageEnglish (US)
Pages223-230
Number of pages8
JournalNanoscale Horizons
Volume4
Issue number1
DOIs
StatePublished - Jan 1 2019

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Carrier mobility
Oxidation resistance
Sulfides
Copper
Electron mobility
Semiconductor materials
Electronic properties
Monolayers
Energy gap
Hole mobility
Chemical stability
Chemisorption
Energy conversion
Optoelectronic devices
Solar energy
Thermodynamic stability
Electronic equipment
Activation energy
Electrons

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Copper(i) sulfide : a two-dimensional semiconductor with superior oxidation resistance and high carrier mobility. / Guo, Yu; Wu, Qisheng; Li, Yunhai; Lu, Ning; Mao, Keke; Bai, Yizhen; Zhao, Jijun; Wang, Jinlan; Zeng, Xiao C.

In: Nanoscale Horizons, Vol. 4, No. 1, 01.01.2019, p. 223-230.

Research output: Contribution to journalArticle

Guo, Yu ; Wu, Qisheng ; Li, Yunhai ; Lu, Ning ; Mao, Keke ; Bai, Yizhen ; Zhao, Jijun ; Wang, Jinlan ; Zeng, Xiao C. / Copper(i) sulfide : a two-dimensional semiconductor with superior oxidation resistance and high carrier mobility. In: Nanoscale Horizons. 2019 ; Vol. 4, No. 1. pp. 223-230.
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